(2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate

C17H14N5O5- — CID 7556257

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1/C=N/[C@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C17H15N5O5/c23-14-12(8-19-13(16(25)26)6-10-7-18-9-20-10)15(24)22(17(27)21-14)11-4-2-1-3-5-11/h1-5,7-9,12-13H,6H2,(H,18,20)(H,25,26)(H,21,23,27)/p-1/b19-8+/t12-,13-/m1/s1
InChIKeyDNZFPHAXMFOVGP-VHCMUOAASA-M
MW368.33 g/mol
LogP-0.96
Rot. Bonds6

About (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate

(2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate (PubChem CID 7556257) has the molecular formula C17H14N5O5- and a molecular weight of 368.33 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate
PubChem CID7556257
Molecular FormulaC17H14N5O5-
Molecular Weight368.33 g/mol
Exact Mass368.10
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1/C=N/[C@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C17H15N5O5/c23-14-12(8-19-13(16(25)26)6-10-7-18-9-20-10)15(24)22(17(27)21-14)11-4-2-1-3-5-11/h1-5,7-9,12-13H,6H2,(H,18,20)(H,25,26)(H,21,23,27)/p-1/b19-8+/t12-,13-/m1/s1
InChIKeyDNZFPHAXMFOVGP-VHCMUOAASA-M
XLogP-0.96
TPSA147.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate (CID 7556257) is (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate is O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1/C=N/[C@H](Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate?
The InChIKey is DNZFPHAXMFOVGP-VHCMUOAASA-M. The full InChI is InChI=1S/C17H15N5O5/c23-14-12(8-19-13(16(25)26)6-10-7-18-9-20-10)15(24)22(17(27)21-14)11-4-2-1-3-5-11/h1-5,7-9,12-13H,6H2,(H,18,20)(H,25,26)(H,21,23,27)/p-1/b19-8+/t12-,13-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate?
(2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate has a molecular weight of 368.33 g/mol, XLogP of -0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate is sourced from PubChem (CID 7556257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).